4-{5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 744976
• 分子式: C14H16N4O6S
• 平均质量: 368.36504
• 单一同位素质量: 368.07905525
• SMILES: c12c(NC(=O)CC2c2oc(CN(S(=O)(=O)C)C)cc2)[nH]nc1C(=O)O
• Canonical SMILES: O=C1CC(c2ccc(o2)CN(S(=O)(=O)C)C)c2c(N1)[nH]nc2C(=O)O
• InChI: InChI=1S/C14H16N4O6S/c1-18(25(2,22)23)6-7-3-4-9(24-7)8-5-10(19)15-13-11(8)12(14(20)21)16-17-13/h3-4,8H,5-6H2,1-2H3,(H,20,21)(H2,15,16,17,19)
• InChIKey: GFEBOLKZIRBBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 4-{5-[(N-methylmethanesulfonamido)methyl]furan-2-yl}-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 4-(5-{[methyl(methylsulfonyl)amino]methyl}-2-furyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.12363
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4088526
• LogD (pH = 7.4): -4.5176105
• Log P: -1.0600259
• 摩尔折射率: 87.4147 cm^3
• 极化性: 33.054028 Å^3
• 极化表面积: 145.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.9
• 极化表面积: 145.6 Å^2
• 可自由旋转的化学键: 4